N-(3,4-dimethoxyphenyl)-2-[(1Z)-2,3,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]acetamide

• ChemBase ID: 192440
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: C\1(=C/C(=O)Nc2cc(c(cc2)OC)OC)/N(C(Cc2c1cccc2)(C)C)C
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)/C=C\1/c2ccccc2CC(N1C)(C)C
• InChI: InChI=1S/C22H26N2O3/c1-22(2)14-15-8-6-7-9-17(15)18(24(22)3)13-21(25)23-16-10-11-19(26-4)20(12-16)27-5/h6-13H,14H2,1-5H3,(H,23,25)/b18-13-
• InChIKey: HVDIGLMVSZSVIL-AQTBWJFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)-2-[(1Z)-2,3,3-trimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]acetamide
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)-2-[(1Z)-2,3,3-trimethyl-4H-isoquinolin-1-ylidene]acetamide

Database IDs

• PubChem SID: 164248350
• PubChem CID: 1776575

CALCULATED PROPERTIES

• Acid pKa: 14.437832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4653225
• LogD (pH = 7.4): 3.3754785
• Log P: 3.4169865
• Molar Refractivity: 110.2493 cm^3
• Polarizability: 41.04393 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (5:2)
• Classification: Rare Derivatives of Natural Compounds